2-methyl-3-oxo-4-prop-2-enyl-1,4-benzothiazine-7-carbaldehyde

C13H13NO2S — CID 84616022

IUPAC2-methyl-3-oxo-4-prop-2-enyl-1,4-benzothiazine-7-carbaldehyde
SMILESC=CCN1C(=O)C(C)Sc2cc(C=O)ccc21
InChIInChI=1S/C13H13NO2S/c1-3-6-14-11-5-4-10(8-15)7-12(11)17-9(2)13(14)16/h3-5,7-9H,1,6H2,2H3
InChIKeyTTXAHUFTDYHEMI-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.51
Rot. Bonds3

About 2-methyl-3-oxo-4-prop-2-enyl-1,4-benzothiazine-7-carbaldehyde

2-methyl-3-oxo-4-prop-2-enyl-1,4-benzothiazine-7-carbaldehyde (PubChem CID 84616022) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is 2-methyl-3-oxo-4-prop-2-enyl-1,4-benzothiazine-7-carbaldehyde.

Molecular Properties

Compound Name2-methyl-3-oxo-4-prop-2-enyl-1,4-benzothiazine-7-carbaldehyde
PubChem CID84616022
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Name2-methyl-3-oxo-4-prop-2-enyl-1,4-benzothiazine-7-carbaldehyde
SMILESC=CCN1C(=O)C(C)Sc2cc(C=O)ccc21
InChIInChI=1S/C13H13NO2S/c1-3-6-14-11-5-4-10(8-15)7-12(11)17-9(2)13(14)16/h3-5,7-9H,1,6H2,2H3
InChIKeyTTXAHUFTDYHEMI-UHFFFAOYSA-N
XLogP2.51
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-4-prop-2-enyl-1,4-benzothiazine-7-carbaldehyde?
The IUPAC name of 2-methyl-3-oxo-4-prop-2-enyl-1,4-benzothiazine-7-carbaldehyde (CID 84616022) is 2-methyl-3-oxo-4-prop-2-enyl-1,4-benzothiazine-7-carbaldehyde.
What is the SMILES notation for 2-methyl-3-oxo-4-prop-2-enyl-1,4-benzothiazine-7-carbaldehyde?
The canonical SMILES for 2-methyl-3-oxo-4-prop-2-enyl-1,4-benzothiazine-7-carbaldehyde is C=CCN1C(=O)C(C)Sc2cc(C=O)ccc21.
What is the InChIKey of 2-methyl-3-oxo-4-prop-2-enyl-1,4-benzothiazine-7-carbaldehyde?
The InChIKey is TTXAHUFTDYHEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S/c1-3-6-14-11-5-4-10(8-15)7-12(11)17-9(2)13(14)16/h3-5,7-9H,1,6H2,2H3.
What are the key properties of 2-methyl-3-oxo-4-prop-2-enyl-1,4-benzothiazine-7-carbaldehyde?
2-methyl-3-oxo-4-prop-2-enyl-1,4-benzothiazine-7-carbaldehyde has a molecular weight of 247.32 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-4-prop-2-enyl-1,4-benzothiazine-7-carbaldehyde is sourced from PubChem (CID 84616022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).